3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one

C24H19F3N2O — CID 4041417

IUPAC3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESCc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)C3c1ccccc1C(F)(F)F
InChIInChI=1S/C24H19F3N2O/c1-13-9-10-15-17(28-13)11-12-19-21(15)22(23-18(29-19)7-4-8-20(23)30)14-5-2-3-6-16(14)24(25,26)27/h2-3,5-6,9-12,22,29H,4,7-8H2,1H3
InChIKeyDHVDDSOUVSSEFO-UHFFFAOYSA-N
MW408.42 g/mol
LogP6.13
Rot. Bonds1

About 3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one

3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (PubChem CID 4041417) has the molecular formula C24H19F3N2O and a molecular weight of 408.42 g/mol. Its IUPAC name is 3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.

Molecular Properties

Compound Name3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
PubChem CID4041417
Molecular FormulaC24H19F3N2O
Molecular Weight408.42 g/mol
Exact Mass408.14
IUPAC Name3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESCc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)C3c1ccccc1C(F)(F)F
InChIInChI=1S/C24H19F3N2O/c1-13-9-10-15-17(28-13)11-12-19-21(15)22(23-18(29-19)7-4-8-20(23)30)14-5-2-3-6-16(14)24(25,26)27/h2-3,5-6,9-12,22,29H,4,7-8H2,1H3
InChIKeyDHVDDSOUVSSEFO-UHFFFAOYSA-N
XLogP6.13
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The IUPAC name of 3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (CID 4041417) is 3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.
What is the SMILES notation for 3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The canonical SMILES for 3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)C3c1ccccc1C(F)(F)F.
What is the InChIKey of 3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The InChIKey is DHVDDSOUVSSEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O/c1-13-9-10-15-17(28-13)11-12-19-21(15)22(23-18(29-19)7-4-8-20(23)30)14-5-2-3-6-16(14)24(25,26)27/h2-3,5-6,9-12,22,29H,4,7-8H2,1H3.
What are the key properties of 3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one has a molecular weight of 408.42 g/mol, XLogP of 6.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is sourced from PubChem (CID 4041417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).